Investigation of structural and optoelectronic properties of BaThO3

TL;DR

This study uses advanced computational methods to analyze BaThO3's structure and optoelectronic properties, revealing its potential for UV optoelectronic applications due to its wide direct band gap and characteristic electronic transitions.

Contribution

First detailed computational analysis of BaThO3's structural and optoelectronic properties using FP-LAPW method.

Findings

BaThO3 has a wide, direct band gap of 5.7 eV.

Characteristic UV peaks are due to electron transitions between O-p and Ba/Th states.

Potential application in UV optoelectronic devices.

Abstract

Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and direct band gap, 5.7 eV, of the compound predicts that it can be effectively used in UV based optoelectronic devices. Different characteristic peaks in the wide UV range emerges mainly due to the transition of electrons between valance band state O-p and conduction band states Ba-d, Ba-f, Th-f and Th-d.